Name	Name	Last commit message	Last commit date
parent directory ..
data	data
pics	pics
BasisSetFreeVQEExample.ipynb	BasisSetFreeVQEExample.ipynb
ChemistryModule.ipynb	ChemistryModule.ipynb
ExcitedStateVQE.ipynb	ExcitedStateVQE.ipynb
F12Correction.ipynb	F12Correction.ipynb
GraphBasedCircuitDesign.ipynb	GraphBasedCircuitDesign.ipynb
MadnessInterface.ipynb	MadnessInterface.ipynb
Measurement_Optimization.ipynb	Measurement_Optimization.ipynb
README.md	README.md
ReducedDensityMatrices.ipynb	ReducedDensityMatrices.ipynb
SeparablePairAnsatz.ipynb	SeparablePairAnsatz.ipynb

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Tequila Chemistry

ChemistryModule: create molecules, create UCC circuits, optimized gradients. arxiv:2011.03057
MadnessInterface: how to use the madness interface for basis-set-free orbtitals. arxiv:2008.02819](https://arxiv.org/abs/2008.02819)
ReducedDensityMatrices: how to compute 1- and 2-RDM with tequila. arxiv:2011.03057
BasisSetFreeVQEExample: explicit example on H2/MRA-PNO with pre-computed orbitals (no need to install madness). arxiv:2008.02819
F12Correction: tutorial on supported functionality in explicit correlation (needs special dependencies). arxiv:2110.06812
SeparablePairAnsatz: tutorial on the separable pair ansatz (SPA) in combination with basis-set-free orbitals (includes a small dataset of precomputed molecles). arxiv:2105.03836
ExcitedStateVQE: example on an excited state calculation. arxiv:2011.03057 and arxiv:2011.05938
GraphBasedCircuitDesign: Design quantum circuits from chemical graphs. arxiv:2207.12421

Further Research Projects with chemistry application:

Generalized-ADAPT: Enable excited state calculations and gate insertions on arbitrary positions. arxiv:2011.05938
Meta-VQE